LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.5 2.16506 375 Created triclinic box = (0 0 0) to (2.5 2.16506 375) with tilt (-1.25 0 0) 1 by 1 by 1 MPI processor grid Created 2 atoms create_atoms CPU = 0.000147104 secs Reading potential file ./SM_720598599889_000-files/b'SiC.gw.zbl' with DATE: 2016-05-06 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.5 ghost atom cutoff = 4.5 binsize = 2.25, bins = 2 1 167 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair gw/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.266 | 6.266 | 6.266 Mbytes Step Atoms v_pe_metal v_lx_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pxy_metal 0 2 -9.995301 2.5 375 3708.0108 3708.0108 5562.0162 5562.0162 2.5238943e-11 100 2 -10.126975 2.525 375 3194.2606 3194.2606 4791.3908 4791.3908 -2.4741636e-11 200 2 -10.240905 2.55 375 2719.5281 2719.5281 4079.2921 4079.2921 -7.8167515e-11 300 2 -10.338175 2.575 375 2280.7097 2280.7097 3421.0646 3421.0646 -1.797476e-10 400 2 -10.419793 2.6 375 1875.0369 1875.0369 2812.5553 2812.5553 -2.0742063e-10 500 2 -10.486706 2.625 375 1500.0252 1500.0252 2250.0377 2250.0377 -2.3401187e-10 600 2 -10.539801 2.65 375 1153.4332 1153.4332 1730.1499 1730.1499 -2.6331123e-10 700 2 -10.579912 2.675 375 833.22877 833.22877 1249.8431 1249.8431 -2.6698545e-10 800 2 -10.607824 2.7 375 537.56042 537.56042 806.34063 806.34063 -3.4260682e-10 900 2 -10.624282 2.725 375 264.73471 264.73471 397.10207 397.10207 -3.8001569e-10 1000 2 -10.629986 2.75 375 13.19669 13.19669 19.795035 19.795035 -4.1253736e-10 1007 2 -10.630001 2.7513699 375 -2.3728623e-10 -2.3728623e-10 -1.1482962e-09 4.3643751e-10 -4.2486092e-10 Loop time of 0.013422 on 1 procs for 1007 steps with 2 atoms 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99530100449 -10.6300011682 -10.6300011682 Force two-norm initial, final = 9.96503 7.0181e-13 Force max component initial, final = 7.04634 4.96254e-13 Final line search alpha, max atom move = 1 4.96254e-13 Iterations, force evaluations = 1007 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0077052 | 0.0077052 | 0.0077052 | 0.0 | 57.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014558 | 0.0014558 | 0.0014558 | 0.0 | 10.85 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 3.09 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 3.27 Other | | 0.003407 | | | 25.38 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 98 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48 Ave neighs/atom = 24 Neighbor list builds = 0 Dangerous builds = 0 Final surface tension = -4.30611076029675e-07 bar*angstrom Cohesive energy = 5.31500058408875 eV/atom Equilibrium lattice constant = 2.75136987140695 angstrom Total wall time: 0:00:00